Basic information about inhibitors

IPAD-DB ID	S00823
Name	Dimethyl yellow
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 5 N 3 C 6 H 5 N = N C 6 H 4 N ( C H 3 ) 2
Molecular Weight	225.29 g/mol
IUPAC Name	N, N-dimethyl-4-phenyldiazenylaniline
InChI	InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H, 1-2H3
InChIKey	JCYPECIVGRXBMO-UHFFFAOYSA-N
Canonical SMILES	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2
PubChem CID	6053
DrugBank Accession Number	-
CAS Registry Number	60-11-7

Biological activity data

Ki	-
EC50
IC50
Inhibition	0.9 ± 0.8%(Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	225.29
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	248.122
Density(Computed by ADMETlab 2.0)	0.907
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.231
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.437
LogD(Computed by ADMETlab 2.0)	3.751

ADMET properties

logP(Computed by ADMETlab 2.0)	4.528
TPSA(Computed by SwissADME)	27.96
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.42

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55